[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate

C12H12N5O4P — CID 174645719

IUPAC[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate
SMILESO=P(O)(O)On1cc(-c2ncnc3[nH]ccc23)c(C2CC2)n1
InChIInChI=1S/C12H12N5O4P/c18-22(19,20)21-17-5-9(10(16-17)7-1-2-7)11-8-3-4-13-12(8)15-6-14-11/h3-7H,1-2H2,(H,13,14,15)(H2,18,19,20)
InChIKeyVPULFKSWZNUGIL-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.22
Rot. Bonds4

About [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate

[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate (PubChem CID 174645719) has the molecular formula C12H12N5O4P and a molecular weight of 321.23 g/mol. Its IUPAC name is [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate
PubChem CID174645719
Molecular FormulaC12H12N5O4P
Molecular Weight321.23 g/mol
Exact Mass321.06
IUPAC Name[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate
SMILESO=P(O)(O)On1cc(-c2ncnc3[nH]ccc23)c(C2CC2)n1
InChIInChI=1S/C12H12N5O4P/c18-22(19,20)21-17-5-9(10(16-17)7-1-2-7)11-8-3-4-13-12(8)15-6-14-11/h3-7H,1-2H2,(H,13,14,15)(H2,18,19,20)
InChIKeyVPULFKSWZNUGIL-UHFFFAOYSA-N
XLogP1.22
TPSA126.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile
CID 174645704
3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 154809832
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid
CID 175691880
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
[2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2H-[1,3]oxazolo[5,4-b]pyridin-1-yl] dihydrogen phosphate
CID 66821347
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 174966126
4-[(5S)-5-ethylcyclononyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166898093
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
4-(3-propan-2-ylbenzimidazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 71019589
4-[1-(cyclopropylmethyl)-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744353
4-tert-butyl-N-[5-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 122662712

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate?
The IUPAC name of [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate (CID 174645719) is [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate.
What is the SMILES notation for [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate?
The canonical SMILES for [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate is O=P(O)(O)On1cc(-c2ncnc3[nH]ccc23)c(C2CC2)n1.
What is the InChIKey of [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate?
The InChIKey is VPULFKSWZNUGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N5O4P/c18-22(19,20)21-17-5-9(10(16-17)7-1-2-7)11-8-3-4-13-12(8)15-6-14-11/h3-7H,1-2H2,(H,13,14,15)(H2,18,19,20).
What are the key properties of [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate?
[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate has a molecular weight of 321.23 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate is sourced from PubChem (CID 174645719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).